methyl 3-[3-(3-chloro-4-fluorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoate

C33H34ClFN2O5 — CID 66989197

About methyl 3-[3-(3-chloro-4-fluorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoate

methyl 3-[3-(3-chloro-4-fluorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoate (PubChem CID 66989197) has the molecular formula C33H34ClFN2O5 and a molecular weight of 593.10 g/mol. Its IUPAC name is methyl 3-[3-(3-chloro-4-fluorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: methyl 3-[3-(3-chloro-4-fluorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoate
• PubChem CID: 66989197
• Molecular Formula: C33H34ClFN2O5
• Molecular Weight: 593.10 g/mol
• Exact Mass: 592.21
• IUPAC Name: methyl 3-[3-(3-chloro-4-fluorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoate
• SMILES: COC(=O)C(C)(C)Cc1c(C(=O)C(C)(C)C)c2cc(OCc3cccc(C)n3)ccn2c1C(=O)c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C33H34ClFN2O5/c1-19-9-8-10-21(36-19)18-42-22-13-14-37-26(16-22)27(30(39)32(2,3)4)23(17-33(5,6)31(40)41-7)28(37)29(38)20-11-12-25(35)24(34)15-20/h8-16H,17-18H2,1-7H3
• InChIKey: XFLYPVOBNUUJDR-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 86.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.10
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(3-chloro-4-fluorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoate?

The IUPAC name of methyl 3-[3-(3-chloro-4-fluorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoate (CID 66989197) is methyl 3-[3-(3-chloro-4-fluorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoate.

What is the SMILES notation for methyl 3-[3-(3-chloro-4-fluorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoate?

The canonical SMILES for methyl 3-[3-(3-chloro-4-fluorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cc1c(C(=O)C(C)(C)C)c2cc(OCc3cccc(C)n3)ccn2c1C(=O)c1ccc(F)c(Cl)c1.

What is the InChIKey of methyl 3-[3-(3-chloro-4-fluorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoate?

The InChIKey is XFLYPVOBNUUJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClFN2O5/c1-19-9-8-10-21(36-19)18-42-22-13-14-37-26(16-22)27(30(39)32(2,3)4)23(17-33(5,6)31(40)41-7)28(37)29(38)20-11-12-25(35)24(34)15-20/h8-16H,17-18H2,1-7H3.

What are the key properties of methyl 3-[3-(3-chloro-4-fluorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoate?

methyl 3-[3-(3-chloro-4-fluorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoate has a molecular weight of 593.10 g/mol, XLogP of 7.22, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-(3-chloro-4-fluorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 66989197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).